The intermolecular interaction of tetrathiafulvalene and bis(ethylenedithio)tetrathiafulvalene in organic metals. Calculation of orbital overlaps and models of energy-band structures.

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概要

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• Based on the extended Hückel molecular orbital calculations, the relation between the anisotropy of the band structure and the arrangement of the organic molecules is investigated for two organic donors, tetrathiafulvalene (TTF) and bis(ethylenedithio)tetrathiafulvalene (BEDT–TTF). The intermolecular overlaps of their HOMO are calculated while the intermolecular arrangements are varied. The maps of the overlaps thus obtained are then used to estimate the band-structure parameters of (TMTTF)<SUB>2</SUB><I>X</I> and (BEDT–TTF)<SUB>2</SUB>ClO<SUB>4</SUB>(C<SUB>2</SUB>H<SUB>3</SUB>Cl<SUB>3</SUB>)<SUB>0.5</SUB>. The Fermi surface of (TMTTF)<SUB>2</SUB><I>X</I> is quasi-one-dimensional and not closed. On the contrary, (BEDT–TTF)<SUB>2</SUB>ClO<SUB>4</SUB>(C<SUB>2</SUB>H<SUB>3</SUB>Cl<SUB>3</SUB>)<SUB>0.5</SUB> is regarded as a two-dimensional semimetal.

• 公益社団法人 日本化学会の論文

著者

• Inokuchi Hiroo

  Institute For Molecular Science

• Kobayashi Hayao

  Department Of Chemistry Faculty Of Science Toho University

• Kobayashi Akiko

  Department Of Biopharmaceutics Meiji Pharmaceutical University

• SAITO Gunzi

  Institute for Molecular Science

• Mori Takehiko

  Department of Chemistry and Materials Science, Tokyo Institute of Technology, Meguro, Tokyo 152-8552, Japan

• Sasaki Yukiyoshi

  Department of Chemistry, Faculty of Science, The University of Tokyo

• Sasaki Yukiyoshi

  Department of Chemistry and The Research Centre for Spectrochemistry, Faculty of Science, The University of Tokyo

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